[2-[[3-(diethylamino)-2-hydroxypropyl]carbamoyl]-3-methoxy-1-phenylindol-4-yl] acetate

C25H31N3O5 — CID 21270080

IUPAC[2-[[3-(diethylamino)-2-hydroxypropyl]carbamoyl]-3-methoxy-1-phenylindol-4-yl] acetate
SMILESCCN(CC)CC(O)CNC(=O)c1c(OC)c2c(OC(C)=O)cccc2n1-c1ccccc1
InChIInChI=1S/C25H31N3O5/c1-5-27(6-2)16-19(30)15-26-25(31)23-24(32-4)22-20(13-10-14-21(22)33-17(3)29)28(23)18-11-8-7-9-12-18/h7-14,19,30H,5-6,15-16H2,1-4H3,(H,26,31)
InChIKeyDVUGHFUZLPKREA-UHFFFAOYSA-N
MW453.54 g/mol
LogP3.00
Rot. Bonds10

About [2-[[3-(diethylamino)-2-hydroxypropyl]carbamoyl]-3-methoxy-1-phenylindol-4-yl] acetate

[2-[[3-(diethylamino)-2-hydroxypropyl]carbamoyl]-3-methoxy-1-phenylindol-4-yl] acetate (PubChem CID 21270080) has the molecular formula C25H31N3O5 and a molecular weight of 453.54 g/mol. Its IUPAC name is [2-[[3-(diethylamino)-2-hydroxypropyl]carbamoyl]-3-methoxy-1-phenylindol-4-yl] acetate.

Molecular Properties

Compound Name[2-[[3-(diethylamino)-2-hydroxypropyl]carbamoyl]-3-methoxy-1-phenylindol-4-yl] acetate
PubChem CID21270080
Molecular FormulaC25H31N3O5
Molecular Weight453.54 g/mol
Exact Mass453.23
IUPAC Name[2-[[3-(diethylamino)-2-hydroxypropyl]carbamoyl]-3-methoxy-1-phenylindol-4-yl] acetate
SMILESCCN(CC)CC(O)CNC(=O)c1c(OC)c2c(OC(C)=O)cccc2n1-c1ccccc1
InChIInChI=1S/C25H31N3O5/c1-5-27(6-2)16-19(30)15-26-25(31)23-24(32-4)22-20(13-10-14-21(22)33-17(3)29)28(23)18-11-8-7-9-12-18/h7-14,19,30H,5-6,15-16H2,1-4H3,(H,26,31)
InChIKeyDVUGHFUZLPKREA-UHFFFAOYSA-N
XLogP3.00
TPSA93.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[[3-(diethylamino)-2-hydroxypropyl]carbamoyl]-3-methoxy-1-phenylindol-4-yl] acetate?
The IUPAC name of [2-[[3-(diethylamino)-2-hydroxypropyl]carbamoyl]-3-methoxy-1-phenylindol-4-yl] acetate (CID 21270080) is [2-[[3-(diethylamino)-2-hydroxypropyl]carbamoyl]-3-methoxy-1-phenylindol-4-yl] acetate.
What is the SMILES notation for [2-[[3-(diethylamino)-2-hydroxypropyl]carbamoyl]-3-methoxy-1-phenylindol-4-yl] acetate?
The canonical SMILES for [2-[[3-(diethylamino)-2-hydroxypropyl]carbamoyl]-3-methoxy-1-phenylindol-4-yl] acetate is CCN(CC)CC(O)CNC(=O)c1c(OC)c2c(OC(C)=O)cccc2n1-c1ccccc1.
What is the InChIKey of [2-[[3-(diethylamino)-2-hydroxypropyl]carbamoyl]-3-methoxy-1-phenylindol-4-yl] acetate?
The InChIKey is DVUGHFUZLPKREA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O5/c1-5-27(6-2)16-19(30)15-26-25(31)23-24(32-4)22-20(13-10-14-21(22)33-17(3)29)28(23)18-11-8-7-9-12-18/h7-14,19,30H,5-6,15-16H2,1-4H3,(H,26,31).
What are the key properties of [2-[[3-(diethylamino)-2-hydroxypropyl]carbamoyl]-3-methoxy-1-phenylindol-4-yl] acetate?
[2-[[3-(diethylamino)-2-hydroxypropyl]carbamoyl]-3-methoxy-1-phenylindol-4-yl] acetate has a molecular weight of 453.54 g/mol, XLogP of 3.00, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-(diethylamino)-2-hydroxypropyl]carbamoyl]-3-methoxy-1-phenylindol-4-yl] acetate is sourced from PubChem (CID 21270080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).